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XPhos Pd G1 structure
XPhos Pd G1 structure

XPhos Pd G1

Iupac Name:chloropalladium(1+);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylethanamine
CAS No.: 1028206-56-5
Molecular Weight:738.76100
Modify Date.: 2022-11-24 03:48
1. Names and Identifiers
1.1 Name
XPhos Pd G1
1.2 Synonyms

[2-(2-Aminoethyl)phenyl](chloro)palladium - dicyclohexyl(2',4',6'-triisopropyl-2-biphenylyl)phosphine (1:1) [2-(2-AMinoethyl)phenyl](chloro)palladiuM-dicyclohexyl(2',4',6'-triisopropyl-2-biphenylyl)phosphine (1:1) 8-(p-Phenylbenzyl)atropinium bromide Bromure de xenytropium [INN-French] Bromuro de xenitropio [INN-Spanish] Chloro(2-dicyclohexylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)[2-(2-aminoethyl)phenyl] palladium(II) methyl-t-butylether adduct Chloro(2-dicyclohexylphosphino-2',4,6'-tri-i-propyl-1,1'-biphenyl)[2-(2-aminoethyl)phenyl] palladium(II) methyl-t-butylether adduct Chloro(2-dicyclohexylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)[2-(2-aminoethyl)phenyl]palladium(II) chloro(2-dicyclohexylphosphino-2',4',6'-triisopropyl-1,1'-biphenyl)[2-(2'-amino-1,1'-biphenyl)]palladium(II) Chloro(2-dicyclohexylphosphino-2',4',6'-triisopropyl-1,1'-biphenyl)[2-(2-aminoethyl)phenyl]palladium(II) Dendrepar Gastripon Gastropin N-(p-Biphenylmethyl)-atropinium bromide Palladium, [2-(2-aminoethyl)phenyl]chloro-, compd. with dicyclohexyl[2',4',6'-tris(1-methylethyl)[1,1'-biphenyl]-2-yl]phosphine (1:1) Xenytropii bromidum [INN-Latin] Xenytropinium Xenytropium bromide Xenytropiumbromid X-Phos biphenyl precatalyst XPhos Palladacycle XPhos Pd XPhos precatalyst X-Phos pre-catalyst

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1.3 CAS No.
1028206-56-5
1.4 CID
24886384
1.5 EINECS(EC#)
1592732-453-0
1.6 Molecular Formula
C41H59ClNPPd (isomer)
1.7 Inchi
InChI=1S/C33H49P.C8H10N.ClH.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;9-7-6-8-4-2-1-3-5-8;;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;1-4H,6-7,9H2;1H;/q;-1;;+2/p-1
1.8 InChIkey
NMMPMZWIIQCZBA-UHFFFAOYSA-M
1.9 Canonical Smiles
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C)C.C1=CC=C([C-]=C1)CCN.Cl[Pd+]
1.10 Isomers Smiles
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C)C.C1=CC=C([C-]=C1)CCN.Cl[Pd+]
2. Properties
2.1 Melting point
205-210°C
2.1 Precise Quality
737.31100
2.1 PSA
39.61000
2.1 logP
9.18870
2.1 Appearance
white Powder
2.2 Color/Form
white
3. Safety and Handling
3.1 Symbol
GHS07;
3.1 Hazard Codes
Xi
3.1 Signal Word
Warning
3.1 Risk Statements
36/37/38-52/53
3.1 Safety Statements
26-61
3.1 Hazard Declaration
H315; H319; H335; H412
3.1 RIDADR
NONH for all modes of transport
3.1 Caution Statement
P261-P273-P305 + P351 + P338
3.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/…if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Other Information
6.0 Uses
XPhos Pd G1 is used as androgen receptor modulator for treatment of disorders including prostate cancer.
6.1 Uses
Application Guide for Palladium Catalyzed Cross-Coupling Reactions

Catalyst used for:
  • Amination / cyclization reactions
  • C-N bond-forming reactions via packed-bed microreactors
  • Boration of aryl chlorides
  • Arylation of oxazole
  • Cross-coupling reactions
7. Computational chemical data
  • Molecular Weight: 738.76100g/mol
  • Molecular Formula: C41H59ClNPPd
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 737.31085
  • Monoisotopic Mass: 737.31085
  • Complexity: 718
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 26
  • Heavy Atom Count: 45
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 3
  • CACTVS Substructure Key Fingerprint: AAADcfB+AAIEAAAAAAgAAAAAAAAAAAAAAAAwYMGCAAAAAAABQAAAHAgQAAAADQDJGAQyAIBAACCAAiBCAAACAAAgAAAIiIAAAIgIICKAkRCAIAAgkAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==
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